The heats of sublimation of tetrathiafulvalene and thianthrene are reported. Minimization of the lattice energy, utilizing the known crystal structures and heats of sublimation of these compounds, served to determine the parameters of the Lennard‐Jones potential for the nonbonded interaction between two divalent sulfur atoms. Using partial atomic charges, it is found by two independent calculations that the contribution of electrostatic interactions to the lattice energy is small, and that the lattice energy is determined primarily by nonbonded interactions. The attractive coefficient of the potential function provides an estimate of the polarizability of the sulfur atom, and the atomic polarizabilities are used to compute the static polarization energy of tetrathiafulvalene. The latter is in satisfactory agreement with experiment.
Skip Nav Destination
,
,
,
,
,
Article navigation
1 January 1979
Research Article|
January 01 1979
Crystal lattice and polarization energy of tetrathiafulvalene Available to Purchase
D. J. Sandman;
D. J. Sandman
Xerox Webster Research Center, Rochester, New York 14644
Search for other works by this author on:
A. J. Epstein;
A. J. Epstein
Xerox Webster Research Center, Rochester, New York 14644
Search for other works by this author on:
J. S. Chickos;
J. S. Chickos
Department of Chemistry, University of Missouri‐St. Louis, St. Louis, Missouri 63121
Search for other works by this author on:
J. Ketchum;
J. Ketchum
Department of Chemistry, University of Missouri‐St. Louis, St. Louis, Missouri 63121
Search for other works by this author on:
J. S. Fu;
J. S. Fu
Department of Chemistry, Cornell University, Ithaca, New York 14853
Search for other works by this author on:
H. A. Scheraga
H. A. Scheraga
Department of Chemistry, Cornell University, Ithaca, New York 14853
Search for other works by this author on:
D. J. Sandman
A. J. Epstein
J. S. Chickos
J. Ketchum
J. S. Fu
H. A. Scheraga
Xerox Webster Research Center, Rochester, New York 14644
J. Chem. Phys. 70, 305–313 (1979)
Connected Content
A correction has been published:
Erratum: Crystal lattice and polarization energy of tetrathiafulvalene [J. Chem. Phys. 7, 305 (1979)]
Citation
D. J. Sandman, A. J. Epstein, J. S. Chickos, J. Ketchum, J. S. Fu, H. A. Scheraga; Crystal lattice and polarization energy of tetrathiafulvalene. J. Chem. Phys. 1 January 1979; 70 (1): 305–313. https://doi.org/10.1063/1.437191
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
The Amsterdam Modeling Suite
Evert Jan Baerends, Nestor F. Aguirre, et al.
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Related Content
Superstructure and modulation wave analysis for the unidimensional conductor hepta‐ (tetrathiafulvalene) pentaiodide
J. Chem. Phys. (March 1976)
Multiphoton processes of charge carrier generation in thianthrene crystals
J. Chem. Phys. (April 1982)
Nonbonding intermolecular forces: The tetrathiafulvalene (TTF) dimer
J. Chem. Phys. (May 1980)
Phase dependence of single crystalline transistors of tetrathiafulvalene
Appl. Phys. Lett. (September 2007)
Carrier doping to the organic Mott insulator by conjugating with tetrathiafulvalene
Appl. Phys. Lett. (September 2012)